[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate

C18H20ClFN2O3 — CID 24980429

IUPAC[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESCC(OC(=O)Cc1c(F)cccc1Cl)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C18H20ClFN2O3/c1-12(17(24)22-18(11-21)8-3-2-4-9-18)25-16(23)10-13-14(19)6-5-7-15(13)20/h5-7,12H,2-4,8-10H2,1H3,(H,22,24)
InChIKeyGOMDDCYMDOJOTK-UHFFFAOYSA-N
MW366.82 g/mol
LogP3.30
Rot. Bonds5

About [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate (PubChem CID 24980429) has the molecular formula C18H20ClFN2O3 and a molecular weight of 366.82 g/mol. Its IUPAC name is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate.

Molecular Properties

Compound Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
PubChem CID24980429
Molecular FormulaC18H20ClFN2O3
Molecular Weight366.82 g/mol
Exact Mass366.11
IUPAC Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate
SMILESCC(OC(=O)Cc1c(F)cccc1Cl)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C18H20ClFN2O3/c1-12(17(24)22-18(11-21)8-3-2-4-9-18)25-16(23)10-13-14(19)6-5-7-15(13)20/h5-7,12H,2-4,8-10H2,1H3,(H,22,24)
InChIKeyGOMDDCYMDOJOTK-UHFFFAOYSA-N
XLogP3.30
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.82
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate?
The IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate (CID 24980429) is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate.
What is the SMILES notation for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate?
The canonical SMILES for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate is CC(OC(=O)Cc1c(F)cccc1Cl)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate?
The InChIKey is GOMDDCYMDOJOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O3/c1-12(17(24)22-18(11-21)8-3-2-4-9-18)25-16(23)10-13-14(19)6-5-7-15(13)20/h5-7,12H,2-4,8-10H2,1H3,(H,22,24).
What are the key properties of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate?
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate has a molecular weight of 366.82 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-(2-chloro-6-fluorophenyl)acetate is sourced from PubChem (CID 24980429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).